Project name: March

Status: done

Started: 2025-02-24 07:43:25
Settings
Chain sequence(s) A: RELEELNVPGEIVESLSSSEESITRINKKIEKFQSEEQQQTEDELQDKIHPFAQTQSLVYPFPGPIPNSLPQNIPPLTQTPVVVPPFLQPEVMGVSKVKEAMAPKHKEMPFPKYPVEPFTESQSLTLTDVENLHLPLPLLQSWMHQPHQPLPPTVMFPPQSVLSLSQSKVLPVPQKAVPYPQRDMPIQAFLLYQEPVLGPVRGPFPIIV
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
Dynamic mode No
Automated mutations No
Downloads Download all the data
Simulation log
[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:00)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:02:54)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:56)
Show buried residues

Minimal score value
-5.0707
Maximal score value
4.0075
Average score
-0.1211
Total score value
-25.3012

The table below lists A3D score for protein residues. Residues with A3D score > 0.0000 are marked by yellow rows.

residue index residue name chain Aggrescan3D score mutation
residue index residue name chain Aggrescan3D score
mutation
1 R A -2.4195
2 E A -2.3590
3 L A -0.9270
4 E A -2.0266
5 E A -1.7560
6 L A 0.2009
7 N A -0.5794
8 V A 1.0792
9 P A 0.0793
10 G A -0.4315
11 E A -0.6421
12 I A 1.7797
13 V A 1.4117
14 E A -0.5631
15 S A 0.2468
16 L A 1.4023
17 S A -0.2981
18 S A -0.7421
19 S A -0.7997
20 E A -2.2382
21 E A -2.1250
22 S A -1.0900
23 I A 0.0588
24 T A -1.3856
25 R A -2.4382
26 I A -0.5532
27 N A -1.9278
28 K A -3.1908
29 K A -2.2624
30 I A -0.9384
31 E A -3.3628
32 K A -3.2214
33 F A -2.0256
34 Q A -3.3849
35 S A -3.5057
36 E A -4.4526
37 E A -5.0332
38 Q A -4.7971
39 Q A -4.8446
40 Q A -4.9469
41 T A -4.0299
42 E A -4.7471
43 D A -5.0707
44 E A -3.8457
45 L A -2.0716
46 Q A -3.0780
47 D A -3.5114
48 K A -2.4044
49 I A 0.1911
50 H A -0.5170
51 P A 0.3843
52 F A 1.5004
53 A A -0.0078
54 Q A -1.0395
55 T A -0.7818
56 Q A -0.9828
57 S A 0.4568
58 L A 2.2665
59 V A 3.1194
60 Y A 2.9683
61 P A 1.8391
62 F A 2.1567
63 P A 0.8589
64 G A 0.3459
65 P A 0.5036
66 I A 1.3253
67 P A 0.0584
68 N A -0.7569
69 S A -0.1874
70 L A 0.5059
71 P A -0.3670
72 Q A -0.9862
73 N A -0.8357
74 I A 1.0678
75 P A 0.5154
76 P A 0.5298
77 L A 1.3168
78 T A -0.0540
79 Q A -0.6929
80 T A 0.1070
81 P A 0.9255
82 V A 2.7999
83 V A 3.3049
84 V A 3.1823
85 P A 1.8448
86 P A 1.4726
87 F A 2.3898
88 L A 1.5173
89 Q A -0.3234
90 P A -0.4919
91 E A -1.0268
92 V A 1.3381
93 M A 1.5191
94 G A 1.1287
95 V A 1.6800
96 S A 0.1547
97 K A -0.8579
98 V A -0.1348
99 K A -2.1688
100 E A -2.0572
101 A A -0.6769
102 M A 0.3998
103 A A -0.1095
104 P A -1.2710
105 K A -2.8305
106 H A -3.0619
107 K A -3.2909
108 E A -2.4211
109 M A -0.0785
110 P A 0.1346
111 F A 1.4241
112 P A 0.2927
113 K A -0.4858
114 Y A 0.7862
115 P A 0.1821
116 V A 1.0963
117 E A -0.4319
118 P A -0.0071
119 F A 0.9709
120 T A -0.6534
121 E A -1.8161
122 S A -1.1879
123 Q A -1.5398
124 S A -0.1401
125 L A 1.2847
126 T A 0.9099
127 L A 1.4338
128 T A -0.1229
129 D A -1.0813
130 V A 0.1255
131 E A -1.8816
132 N A -1.7840
133 L A 0.0102
134 H A -0.4298
135 L A 0.8010
136 P A 1.0051
137 L A 1.7549
138 P A 1.2269
139 L A 2.0683
140 L A 2.0501
141 Q A 0.8070
142 S A 0.6402
143 W A 1.2299
144 M A 0.8554
145 H A -0.9886
146 Q A -1.7657
147 P A -1.7444
148 H A -2.0148
149 Q A -1.7069
150 P A -0.5194
151 L A 0.7385
152 P A 0.3870
153 P A 0.6606
154 T A 1.4721
155 V A 2.6289
156 M A 2.6885
157 F A 2.5243
158 P A 0.7266
159 P A -0.0652
160 Q A -0.3968
161 S A 0.3649
162 V A 2.2316
163 L A 2.4652
164 S A 1.4894
165 L A 1.6942
166 S A -0.1909
167 Q A -1.2352
168 S A -0.6621
169 K A -0.9363
170 V A 1.6805
171 L A 2.2385
172 P A 1.3426
173 V A 1.6674
174 P A -0.3297
175 Q A -1.3759
176 K A -1.5976
177 A A -0.1528
178 V A 1.3510
179 P A 0.9307
180 Y A 1.3249
181 P A 0.0938
182 Q A -2.2173
183 R A -2.7644
184 D A -2.6832
185 M A -1.1900
186 P A 0.0169
187 I A 1.7957
188 Q A 0.9994
189 A A 1.6428
190 F A 2.2141
191 L A 2.5998
192 L A 2.5345
193 Y A 1.7658
194 Q A 0.0781
195 E A -0.8588
196 P A 0.3970
197 V A 1.8114
198 L A 2.1784
199 G A 1.1722
200 P A 0.4748
201 V A 1.1819
202 R A -0.9192
203 G A 0.0734
204 P A 0.5155
205 F A 2.2122
206 P A 2.2259
207 I A 3.7661
208 I A 4.0075
209 V A 3.2251
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Laboratory of Theory of Biopolymers 2018